2013年5月
Temperature dependence on the structure of Zundel cation and its isotopomers
JOURNAL OF CHEMICAL PHYSICS
- ,
- ,
- 巻
- 138
- 号
- 18
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1063/1.4803655
- 出版者・発行元
- AMER INST PHYSICS
Temperature dependence on the structural fluctuations of Zundel cation, H5O2+, and its isotopomers, D5O2+ and T5O2+, have been studied using path integral molecular dynamics simulations in which nuclear quantum effect is fully taken into account. It has been found that the fluctuations of hydrogen-oxygen and oxygen-oxygen distances, which are relevant to the hydrogen bonded structure, grow drastically as the temperature increases within the range of investigation between 100 K and 900 K. The fluctuation with respect to the position of non-bonded hydrogen also increases substantially as the temperature increases. The temperature dependence on the fluctuation is greater for D5O2+ or T5O2+ than that of H5O2+, since the zero-point effect of the former is less than the latter. (C) 2013 AIP Publishing LLC.
- リンク情報
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- DOI
- https://doi.org/10.1063/1.4803655
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000319290800027&DestApp=WOS_CPL
- URL
- http://www.scopus.com/inward/record.url?eid=2-s2.0-84877968452&partnerID=MN8TOARS
- URL
- http://orcid.org/0000-0002-4080-5036
- ID情報
-
- DOI : 10.1063/1.4803655
- ISSN : 0021-9606
- ORCIDのPut Code : 44079126
- SCOPUS ID : 84877968452
- Web of Science ID : WOS:000319290800027